CID 49766903

Schembl16557370

Structural Information

Molecular Formula
C57H72N8O12
SMILES
CCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)N[C@H]4CCCNC(=O)[C@@H]5C[C@@H](CN5C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]6C[C@H](CN6C(=O)[C@@H](NC4=O)[C@@H](C)O)O)CCC7=CC=C(C=C7)O)[C@@H](C)O)N
InChI
InChI=1S/C57H72N8O12/c1-4-5-6-28-77-44-24-20-39(21-25-44)37-14-12-36(13-15-37)38-16-18-40(19-17-38)51(70)60-45-8-7-27-59-54(73)47-29-41(58)31-64(47)56(75)49(33(2)66)63-53(72)46(26-11-35-9-22-42(68)23-10-35)61-55(74)48-30-43(69)32-65(48)57(76)50(34(3)67)62-52(45)71/h9-10,12-25,33-34,41,43,45-50,66-69H,4-8,11,26-32,58H2,1-3H3,(H,59,73)(H,60,70)(H,61,74)(H,62,71)(H,63,72)/t33-,34-,41+,43-,45+,46+,47+,48+,49+,50+/m1/s1
InChIKey
RTOCQQRWCAZRTL-DZGGFLQUSA-N
Compound name
N-[(3S,6S,9S,11R,15S,18S,24S,26S)-26-amino-11-hydroxy-3,15-bis[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

1060.527 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1061.5343 300.8
[M+Na]+ 1083.5162 307.6
[M-H]- 1059.5197 294.6
[M+NH4]+ 1078.5608 300.5
[M+K]+ 1099.4902 292.1
[M+H-H2O]+ 1043.5243 269.1
[M+HCOO]- 1105.5252 300.5
[M+CH3COO]- 1119.5409 302.6
[M+Na-2H]- 1081.5017 305.8
[M]+ 1060.5265 319.1
[M]- 1060.5275 319.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe